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	hartrees
Energy at 0K	-672.791658
Energy at 298.15K	-672.794870
HF Energy	-672.791658
Nuclear repulsion energy	188.289593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1274	1265	128.13
2	A'	751	745	152.13
3	A'	472	469	18.59
4	A'	322	320	2.23
5	A"	691	686	186.33
6	A"	355	353	2.31

Atom	x (Å)	y (Å)	z (Å)
S1	0.251	0.368	0.000
O2	-1.068	0.969	0.000
F3	0.251	-0.757	1.194
F4	0.251	-0.757	-1.194

	S1	O2	F3	F4
S1		1.4493	1.6410	1.6410
O2	1.4493		2.4790	2.4790
F3	1.6410	2.4790		2.3889
F4	1.6410	2.4790	2.3889

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	F3	106.512		O2	S1	F4	106.512
F3	S1	F4	93.416

All results from a given calculation for F₂SO (Thionyl Fluoride)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	S	0.747
2	O	-0.315
3	F	-0.216
4	F	-0.216

	x	y	z	Total
	1.472	0.597	0.000	1.589
CHELPG
AIM
ESP

	x	y	z
x	3.328	-0.655	0.000
y	-0.655	3.583	0.000
z	0.000	0.000	3.538

<r²>	74.378
(<r²>)^1/2	8.624

All results from a given calculation for F2SO (Thionyl Fluoride)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for F₂SO (Thionyl Fluoride)